REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2b64_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.765 174.900 -0.225 0.000 0.946 2 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 3 K N -0.950 119.329 120.400 -0.202 0.000 10.883 3 K HA -0.289 4.031 4.320 -0.000 0.000 0.526 3 K C 2.027 178.286 176.600 -0.567 0.000 0.382 3 K CA 2.218 58.294 56.287 -0.351 0.000 1.943 3 K CB -1.789 30.351 32.500 -0.599 0.000 0.766 3 K HN 0.884 nan 8.250 nan 0.000 1.214 4 G N 1.489 109.767 108.800 -0.870 0.000 2.440 4 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 4 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 4 G C 0.353 175.116 174.900 -0.228 0.000 1.154 4 G CA 1.214 45.801 45.100 -0.856 0.000 0.767 4 G HN 0.510 nan 8.290 nan 0.000 0.552 5 D N -0.420 119.891 120.400 -0.147 0.000 2.312 5 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 5 D C 1.885 178.205 176.300 0.033 0.000 1.150 5 D CA -0.565 53.416 54.000 -0.032 0.000 0.870 5 D CB 0.736 41.510 40.800 -0.044 0.000 1.153 5 D HN 0.347 nan 8.370 nan 0.000 0.457 6 R N 3.573 124.120 120.500 0.079 0.000 2.200 6 R HA -0.017 4.323 4.340 -0.000 0.000 0.208 6 R C 1.161 177.545 176.300 0.140 0.000 1.033 6 R CA 0.320 56.488 56.100 0.113 0.000 1.000 6 R CB -0.216 30.151 30.300 0.112 0.000 0.906 6 R HN 0.382 nan 8.270 nan 0.000 0.462 7 R N 1.757 122.337 120.500 0.133 0.000 2.391 7 R HA 0.079 4.419 4.340 -0.000 0.000 0.225 7 R C -0.565 175.794 176.300 0.098 0.000 1.079 7 R CA 0.485 56.720 56.100 0.224 0.000 1.147 7 R CB -0.146 30.263 30.300 0.183 0.000 1.103 7 R HN 0.229 nan 8.270 nan 0.000 0.499 8 T N -4.175 110.388 114.554 0.015 0.000 2.901 8 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 8 T C 0.462 175.115 174.700 -0.079 0.000 1.084 8 T CA -1.202 60.823 62.100 -0.125 0.000 1.008 8 T CB 2.181 71.002 68.868 -0.078 0.000 1.170 8 T HN -0.074 nan 8.240 nan 0.000 0.509 9 R N 0.066 120.495 120.500 -0.119 0.000 2.073 9 R HA 0.113 4.453 4.340 -0.000 0.000 0.234 9 R C 2.658 178.983 176.300 0.043 0.000 1.134 9 R CA 1.282 57.371 56.100 -0.019 0.000 0.952 9 R CB -0.397 29.880 30.300 -0.038 0.000 0.850 9 R HN 0.510 nan 8.270 nan 0.000 0.433 10 R N -0.864 119.644 120.500 0.013 0.000 2.105 10 R HA -0.040 4.300 4.340 -0.000 0.000 0.239 10 R C 2.141 178.481 176.300 0.067 0.000 1.135 10 R CA 1.532 57.651 56.100 0.031 0.000 0.967 10 R CB -0.814 29.479 30.300 -0.012 0.000 0.861 10 R HN 0.413 nan 8.270 nan 0.000 0.442 11 G N 0.844 109.677 108.800 0.055 0.000 2.448 11 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 11 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 11 G C 1.495 176.468 174.900 0.121 0.000 1.135 11 G CA 0.292 45.456 45.100 0.106 0.000 0.784 11 G HN 0.205 nan 8.290 nan 0.000 0.543 12 K N 0.140 120.593 120.400 0.089 0.000 2.148 12 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 12 K C 2.250 178.735 176.600 -0.193 0.000 1.050 12 K CA 0.555 56.843 56.287 0.001 0.000 0.942 12 K CB -0.185 32.476 32.500 0.269 0.000 0.724 12 K HN 0.409 nan 8.250 nan 0.000 0.446 13 I N -1.553 119.048 120.570 0.051 0.000 2.406 13 I HA -0.155 4.015 4.170 -0.000 0.000 0.249 13 I C 1.964 178.115 176.117 0.057 0.000 1.122 13 I CA 0.595 61.944 61.300 0.082 0.000 1.431 13 I CB -0.220 37.870 38.000 0.149 0.000 1.087 13 I HN 0.246 nan 8.210 nan 0.000 0.424 14 W N 2.370 123.620 121.300 -0.084 0.000 2.381 14 W HA -0.136 4.524 4.660 -0.000 0.000 0.321 14 W C 2.585 179.046 176.519 -0.097 0.000 1.196 14 W CA 1.338 58.642 57.345 -0.069 0.000 1.304 14 W CB -0.247 29.184 29.460 -0.049 0.000 1.166 14 W HN -0.177 nan 8.180 nan 0.000 0.473 15 R N 0.112 120.516 120.500 -0.161 0.000 2.280 15 R HA 0.148 4.488 4.340 -0.000 0.000 0.207 15 R C 1.708 177.802 176.300 -0.344 0.000 1.043 15 R CA 0.821 56.688 56.100 -0.388 0.000 1.006 15 R CB -0.458 29.739 30.300 -0.171 0.000 0.885 15 R HN 0.440 nan 8.270 nan 0.000 0.467 16 G N 0.423 108.987 108.800 -0.393 0.000 2.559 16 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.282 16 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.282 16 G C 0.007 174.468 174.900 -0.731 0.000 1.177 16 G CA 0.365 45.157 45.100 -0.514 0.000 0.960 16 G HN 0.453 nan 8.290 nan 0.000 0.540 17 T N 0.010 114.394 114.554 -0.283 0.000 2.452 17 T HA -0.063 4.287 4.350 -0.000 0.000 0.437 17 T C 0.398 175.030 174.700 -0.113 0.000 1.090 17 T CA 1.649 63.688 62.100 -0.100 0.000 3.910 17 T CB -1.289 67.537 68.868 -0.069 0.000 0.584 17 T HN 1.016 nan 8.240 nan 0.000 0.203 18 Y N 1.928 122.245 120.300 0.027 0.000 2.289 18 Y HA 0.650 5.200 4.550 0.000 0.000 0.332 18 Y C 1.496 177.419 175.900 0.038 0.000 1.324 18 Y CA -0.037 58.091 58.100 0.047 0.000 1.478 18 Y CB 0.602 39.092 38.460 0.050 0.000 1.378 18 Y HN 0.726 nan 8.280 nan 0.000 0.558 19 G N -0.050 108.884 108.800 0.223 0.000 3.356 19 G HA2 0.197 4.157 3.960 -0.000 0.000 0.178 19 G HA3 0.197 4.157 3.960 -0.000 0.000 0.178 19 G C 0.410 175.326 174.900 0.027 0.000 1.175 19 G CA -0.354 44.802 45.100 0.094 0.000 0.840 19 G HN 0.594 nan 8.290 nan 0.000 0.658 20 K N -0.916 119.410 120.400 -0.123 0.000 2.103 20 K HA 0.103 4.423 4.320 -0.000 0.000 0.204 20 K C 1.715 178.207 176.600 -0.181 0.000 1.052 20 K CA 1.179 57.326 56.287 -0.234 0.000 0.945 20 K CB -0.450 31.789 32.500 -0.435 0.000 0.722 20 K HN 0.499 nan 8.250 nan 0.000 0.443 21 Y N 1.353 121.687 120.300 0.057 0.000 2.540 21 Y HA -0.001 4.549 4.550 -0.000 0.000 0.240 21 Y C 1.191 177.114 175.900 0.038 0.000 1.003 21 Y CA 0.141 58.270 58.100 0.048 0.000 1.018 21 Y CB -0.259 38.237 38.460 0.059 0.000 1.043 21 Y HN -0.101 nan 8.280 nan 0.000 0.471 22 R N 2.859 123.511 120.500 0.252 0.000 2.351 22 R HA 0.143 4.483 4.340 -0.000 0.000 0.318 22 R C -2.681 173.629 176.300 0.017 0.000 1.055 22 R CA -1.583 54.579 56.100 0.104 0.000 0.968 22 R CB 0.094 30.446 30.300 0.088 0.000 0.974 22 R HN 0.106 nan 8.270 nan 0.000 0.439 23 P HA 0.145 nan 4.420 nan 0.000 0.286 23 P C -0.105 177.093 177.300 -0.171 0.000 1.293 23 P CA -0.498 62.562 63.100 -0.067 0.000 0.770 23 P CB 0.556 32.233 31.700 -0.038 0.000 1.206 24 R N -0.748 119.662 120.500 -0.150 0.000 2.237 24 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 24 R C 0.934 177.151 176.300 -0.138 0.000 1.080 24 R CA 1.310 57.300 56.100 -0.184 0.000 0.995 24 R CB 0.051 30.290 30.300 -0.101 0.000 0.875 24 R HN 0.243 nan 8.270 nan 0.000 0.462 25 K N 0.000 120.343 120.400 -0.095 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 25 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543